Elatumic acid - Compound Card

Elatumic acid

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Elatumic acid

Structure
Zoomed Structure
  • Family: Plantae - Sapotaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Pentacyclic Triterpenoid
Canonical Smiles COC(=O)[C@]1(C)[C@H](O)CC[C@]2([C@H]1[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
InChI InChI=1S/C31H48O7/c1-17-10-13-31(24(34)35)15-14-27(3)18(22(31)30(17,6)37)8-9-20-26(2)12-11-21(33)29(5,25(36)38-7)23(26)19(32)16-28(20,27)4/h8,17,19-23,32-33,37H,9-16H2,1-7H3,(H,34,35)/t17-,19+,20-,21-,22-,23-,26-,27-,28-,29-,30-,31+/m1/s1
InChIKey ZIAIMJUMJYHIDX-RISOCBKDSA-N
Formula C31H48O7
HBA 6
HBD 4
MW 532.72
Rotatable Bonds 2
TPSA 124.29
LogP 4.33
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 532.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Omphalocarpum elatum Sapotaceae Plantae 2708914

Showing of synonyms

  • Sandjo LP, Fru CG, et al. (2014). Elatumic acid: a new ursolic acid congener from Omphalocarpum elatum Miers (Sapotaceae).. Zeitschrift fur Naturforschung. C, Journal of biosciences,2014, 69(7-8), 276-282. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 532.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.52
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.980
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.16

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.070
Plasma Protein Binding
93.68
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.220
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.550
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.150
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.450
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-763.190
Rat (Acute)
3.060
Rat (Chronic Oral)
2.100
Fathead Minnow
3.440
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
506.090
Hydration Free Energy
-3.050
Log(D) at pH=7.4
2.470
Log(P)
3.89
Log S
-4.81
Log(Vapor Pressure)
-10.97
Melting Point
245.53
pKa Acid
5.24
pKa Basic
6.36
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7785
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7383
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7376
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.7317
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7267
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7082

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